MMsINC Database Search


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MMsINC code: MMs01076657

Type: Neutral
Formula: C₁₉H₁₈ClF₃N₂O

SMILES:

Clc1ccc(cc1)C(=O)Nc1cc(ccc1N1CCCCC1)C(F)(F)F

InChI:

InChI=1/C19H18ClF3N2O/c20-15-7-4-13(5-8-15)18(26)24-16-12-14(19(21,22)23)6-9-17(16)25-10-2-1-3-11-25/h4-9,12H,1-3,10-11H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.194 kcal/mol

Physical Properties
Molecular Weight: 382.813 g/mol	logS: -5.82727	SlogP: 5.9129	Reactive groups: 0

Topological Properties
Globularity: 0.0886676	Sterimol/B1: 3.2374	Sterimol/B2: 4.07782	Sterimol/B3: 6.35477
Sterimol/B4: 6.43116	Sterimol/L: 14.6551

Surface and Volume Properties
Accessible surface: 602.99	Positive charged surface: 288.176	Negative charged surface: 314.813	Volume: 329.625
Hydrophobic surface: 461.852	Hydrophilic surface: 141.138

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.